PSEUDOSPECTRAL GENERALIZED VALENCE-BOND CALCULATIONS - APPLICATION TO METHYLENE, ETHYLENE, AND SILYLENE

被引：76

作者：

LANGLOIS, JM ^{[1
]}

MULLER, RP ^{[1
]}

COLEY, TR ^{[1
]}

GODDARD, WA ^{[1
]}

RINGNALDA, MN ^{[1
]}

WON, Y ^{[1
]}

FRIESNER, RA ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 12期

关键词：

D O I：

10.1063/1.458184

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The pseudospectral (PS) method for self-consistent-field calculations is extended for use in generalized valence-bond calculations and is used to calculate singlet-triplet excitation energies in methylene, silylene, and ethylene molecules and bond dissociation and twisting energies in ethylene. We find that the PS calculations lead to an accuracy in total energies of ≤0.1 kcal/mol and excitation energies to ≤0.01 kcal/mol for all systems. With effective core potentials on Si, we find greatly improved accuracy for PS. © 1990 American Institute of Physics.

引用

页码：7488 / 7497

页数：10

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